USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 172 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -146:sc= 0.823 USER MOD Single : A 44 LYS NZ :NH3+ -143:sc= 1.09 (180deg=0.659) USER MOD Single : A 47 LYS NZ :NH3+ -172:sc= 2.27 (180deg=2.11) USER MOD Single : A 52 LYS NZ :NH3+ 175:sc= 2.32 (180deg=2.16) USER MOD Single : A 63 LYS NZ :NH3+ -147:sc= 0.293 (180deg=-0.465!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 1.27 K(o=1.3,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 4.552 -4.470 7.026 1.00 0.00 N ATOM 2 CA LYS A 32 5.442 -4.177 8.146 1.00 0.00 C ATOM 3 C LYS A 32 5.328 -2.718 8.520 1.00 0.00 C ATOM 4 O LYS A 32 6.320 -2.067 8.835 1.00 0.00 O ATOM 5 CB LYS A 32 6.879 -4.585 7.790 1.00 0.00 C ATOM 6 CG LYS A 32 7.028 -6.066 7.407 1.00 0.00 C ATOM 7 CD LYS A 32 6.537 -7.053 8.479 1.00 0.00 C ATOM 8 CE LYS A 32 7.313 -6.903 9.795 1.00 0.00 C ATOM 9 NZ LYS A 32 6.932 -7.948 10.770 1.00 0.00 N ATOM 0 HA LYS A 32 5.150 -4.759 9.020 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.227 -3.969 6.961 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.528 -4.372 8.640 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.477 -6.247 6.484 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.078 -6.270 7.196 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.475 -6.890 8.663 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.643 -8.073 8.109 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.383 -6.962 9.596 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.121 -5.918 10.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.474 -7.818 11.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.915 -7.875 10.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.138 -8.886 10.372 1.00 0.00 H new ATOM 19 N SER A 33 4.084 -2.225 8.467 1.00 0.00 N ATOM 20 CA SER A 33 3.753 -0.804 8.575 1.00 0.00 C ATOM 21 C SER A 33 4.570 -0.073 7.542 1.00 0.00 C ATOM 22 O SER A 33 5.058 1.035 7.743 1.00 0.00 O ATOM 23 CB SER A 33 4.244 -0.369 9.930 1.00 0.00 C ATOM 24 OG SER A 33 3.542 0.754 10.422 1.00 0.00 O ATOM 0 H SER A 33 3.264 -2.819 8.345 1.00 0.00 H new ATOM 0 HA SER A 33 2.689 -0.612 8.438 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.141 -1.195 10.633 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.306 -0.132 9.870 1.00 0.00 H new ATOM 0 HG SER A 33 3.893 0.999 11.303 1.00 0.00 H new ATOM 29 N CYS A 34 4.752 -0.788 6.445 1.00 0.00 N ATOM 30 CA CYS A 34 5.815 -0.576 5.513 1.00 0.00 C ATOM 31 C CYS A 34 5.827 0.756 4.750 1.00 0.00 C ATOM 32 O CYS A 34 6.693 0.961 3.904 1.00 0.00 O ATOM 33 CB CYS A 34 5.729 -1.742 4.506 1.00 0.00 C ATOM 34 SG CYS A 34 4.030 -1.857 3.863 1.00 0.00 S ATOM 0 H CYS A 34 4.135 -1.556 6.181 1.00 0.00 H new ATOM 0 HA CYS A 34 6.737 -0.534 6.093 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.430 -1.583 3.687 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.011 -2.677 4.990 1.00 0.00 H new ATOM 38 N CYS A 35 4.858 1.623 5.031 1.00 0.00 N ATOM 39 CA CYS A 35 4.511 2.771 4.194 1.00 0.00 C ATOM 40 C CYS A 35 4.012 4.012 4.938 1.00 0.00 C ATOM 41 O CYS A 35 4.016 4.090 6.162 1.00 0.00 O ATOM 42 CB CYS A 35 3.370 2.250 3.310 1.00 0.00 C ATOM 43 SG CYS A 35 3.980 1.606 1.753 1.00 0.00 S ATOM 0 H CYS A 35 4.278 1.546 5.866 1.00 0.00 H new ATOM 0 HA CYS A 35 5.408 3.109 3.674 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.827 1.467 3.840 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.661 3.056 3.118 1.00 0.00 H new ATOM 47 N SER A 36 3.539 4.968 4.131 1.00 0.00 N ATOM 48 CA SER A 36 2.749 6.126 4.551 1.00 0.00 C ATOM 49 C SER A 36 1.433 6.095 3.766 1.00 0.00 C ATOM 50 O SER A 36 0.350 6.231 4.330 1.00 0.00 O ATOM 51 CB SER A 36 3.496 7.428 4.262 1.00 0.00 C ATOM 52 OG SER A 36 2.823 8.555 4.788 1.00 0.00 O ATOM 0 H SER A 36 3.705 4.953 3.125 1.00 0.00 H new ATOM 0 HA SER A 36 2.564 6.082 5.624 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.498 7.373 4.688 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.614 7.547 3.185 1.00 0.00 H new ATOM 0 HG SER A 36 2.963 9.325 4.198 1.00 0.00 H new ATOM 57 N CYS A 37 1.523 5.812 2.454 1.00 0.00 N ATOM 58 CA CYS A 37 0.383 5.512 1.593 1.00 0.00 C ATOM 59 C CYS A 37 -0.488 4.334 2.070 1.00 0.00 C ATOM 60 O CYS A 37 -1.590 4.164 1.551 1.00 0.00 O ATOM 61 CB CYS A 37 0.804 5.326 0.111 1.00 0.00 C ATOM 62 SG CYS A 37 2.420 4.657 -0.301 1.00 0.00 S ATOM 0 H CYS A 37 2.415 5.787 1.959 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.251 6.396 1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.060 4.681 -0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.727 6.301 -0.370 1.00 0.00 H new ATOM 66 N CYS A 38 0.001 3.514 3.005 1.00 0.00 N ATOM 67 CA CYS A 38 -0.592 2.237 3.369 1.00 0.00 C ATOM 68 C CYS A 38 -0.291 1.870 4.827 1.00 0.00 C ATOM 69 O CYS A 38 0.809 2.169 5.289 1.00 0.00 O ATOM 70 CB CYS A 38 0.077 1.160 2.518 1.00 0.00 C ATOM 71 SG CYS A 38 0.144 1.447 0.746 1.00 0.00 S ATOM 0 H CYS A 38 0.842 3.731 3.540 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.670 2.306 3.221 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.097 1.028 2.879 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.446 0.219 2.689 1.00 0.00 H new ATOM 75 N PRO A 39 -1.181 1.143 5.520 1.00 0.00 N ATOM 76 CA PRO A 39 -0.904 0.595 6.834 1.00 0.00 C ATOM 77 C PRO A 39 -0.313 -0.811 6.798 1.00 0.00 C ATOM 78 O PRO A 39 -0.387 -1.547 5.816 1.00 0.00 O ATOM 79 CB PRO A 39 -2.279 0.452 7.483 1.00 0.00 C ATOM 80 CG PRO A 39 -3.179 0.109 6.307 1.00 0.00 C ATOM 81 CD PRO A 39 -2.567 0.895 5.162 1.00 0.00 C ATOM 0 HA PRO A 39 -0.190 1.241 7.345 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.288 -0.332 8.240 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.591 1.374 7.975 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.185 -0.962 6.103 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.212 0.404 6.491 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.631 0.334 4.230 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -3.101 1.833 5.008 1.00 0.00 H new ATOM 86 N ALA A 40 0.125 -1.220 7.984 1.00 0.00 N ATOM 87 CA ALA A 40 0.497 -2.562 8.396 1.00 0.00 C ATOM 88 C ALA A 40 -0.407 -3.725 7.939 1.00 0.00 C ATOM 89 O ALA A 40 0.063 -4.860 7.914 1.00 0.00 O ATOM 90 CB ALA A 40 0.547 -2.496 9.921 1.00 0.00 C ATOM 0 H ALA A 40 0.238 -0.556 8.750 1.00 0.00 H new ATOM 0 HA ALA A 40 1.440 -2.810 7.909 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.822 -3.473 10.319 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.287 -1.757 10.229 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.432 -2.211 10.305 1.00 0.00 H new ATOM 96 N GLU A 41 -1.677 -3.483 7.593 1.00 0.00 N ATOM 97 CA GLU A 41 -2.611 -4.520 7.166 1.00 0.00 C ATOM 98 C GLU A 41 -2.689 -4.613 5.635 1.00 0.00 C ATOM 99 O GLU A 41 -3.400 -5.466 5.104 1.00 0.00 O ATOM 100 CB GLU A 41 -3.985 -4.264 7.800 1.00 0.00 C ATOM 101 CG GLU A 41 -4.577 -2.895 7.433 1.00 0.00 C ATOM 102 CD GLU A 41 -6.001 -2.732 7.943 1.00 0.00 C ATOM 103 OE1 GLU A 41 -6.135 -2.462 9.155 1.00 0.00 O ATOM 104 OE2 GLU A 41 -6.918 -2.877 7.109 1.00 0.00 O ATOM 0 H GLU A 41 -2.085 -2.548 7.603 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.248 -5.488 7.511 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.675 -5.047 7.485 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.896 -4.335 8.884 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -3.951 -2.106 7.850 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.564 -2.774 6.350 1.00 0.00 H new ATOM 109 N CYS A 42 -1.973 -3.734 4.917 1.00 0.00 N ATOM 110 CA CYS A 42 -2.032 -3.650 3.465 1.00 0.00 C ATOM 111 C CYS A 42 -1.644 -4.938 2.698 1.00 0.00 C ATOM 112 O CYS A 42 -0.574 -5.038 2.102 1.00 0.00 O ATOM 113 CB CYS A 42 -1.219 -2.434 3.012 1.00 0.00 C ATOM 114 SG CYS A 42 -1.535 -2.193 1.246 1.00 0.00 S ATOM 0 H CYS A 42 -1.334 -3.060 5.339 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.083 -3.528 3.201 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.508 -1.548 3.577 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.156 -2.595 3.193 1.00 0.00 H new ATOM 118 N GLU A 43 -2.564 -5.891 2.592 1.00 0.00 N ATOM 119 CA GLU A 43 -2.552 -7.084 1.773 1.00 0.00 C ATOM 120 C GLU A 43 -1.842 -7.014 0.410 1.00 0.00 C ATOM 121 O GLU A 43 -1.234 -7.999 -0.021 1.00 0.00 O ATOM 122 CB GLU A 43 -4.040 -7.340 1.647 1.00 0.00 C ATOM 123 CG GLU A 43 -4.370 -8.614 0.904 1.00 0.00 C ATOM 124 CD GLU A 43 -4.465 -8.470 -0.612 1.00 0.00 C ATOM 125 OE1 GLU A 43 -4.880 -7.382 -1.074 1.00 0.00 O ATOM 126 OE2 GLU A 43 -4.058 -9.425 -1.302 1.00 0.00 O ATOM 0 H GLU A 43 -3.424 -5.834 3.138 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.955 -7.875 2.228 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.479 -7.386 2.644 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.504 -6.498 1.133 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.610 -9.360 1.136 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.319 -8.999 1.277 1.00 0.00 H new ATOM 131 N LYS A 44 -1.907 -5.888 -0.306 1.00 0.00 N ATOM 132 CA LYS A 44 -1.206 -5.737 -1.567 1.00 0.00 C ATOM 133 C LYS A 44 0.300 -5.713 -1.321 1.00 0.00 C ATOM 134 O LYS A 44 1.072 -6.358 -2.026 1.00 0.00 O ATOM 135 CB LYS A 44 -1.695 -4.448 -2.207 1.00 0.00 C ATOM 136 CG LYS A 44 -3.183 -4.617 -2.521 1.00 0.00 C ATOM 137 CD LYS A 44 -4.093 -3.769 -1.630 1.00 0.00 C ATOM 138 CE LYS A 44 -5.569 -3.942 -2.015 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.139 -5.191 -1.466 1.00 0.00 N ATOM 0 H LYS A 44 -2.444 -5.068 -0.025 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.406 -6.573 -2.237 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.540 -3.605 -1.534 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.134 -4.237 -3.117 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.359 -4.352 -3.564 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.453 -5.667 -2.409 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.951 -4.053 -0.587 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.813 -2.719 -1.716 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.142 -3.090 -1.649 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.663 -3.947 -3.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.801 -5.602 -2.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.373 -5.868 -1.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.644 -4.982 -0.581 1.00 0.00 H new ATOM 149 N CYS A 45 0.683 -4.989 -0.272 1.00 0.00 N ATOM 150 CA CYS A 45 2.043 -4.818 0.180 1.00 0.00 C ATOM 151 C CYS A 45 2.536 -6.033 0.958 1.00 0.00 C ATOM 152 O CYS A 45 3.655 -6.471 0.731 1.00 0.00 O ATOM 153 CB CYS A 45 2.080 -3.586 1.073 1.00 0.00 C ATOM 154 SG CYS A 45 2.398 -2.077 0.144 1.00 0.00 S ATOM 0 H CYS A 45 0.013 -4.485 0.308 1.00 0.00 H new ATOM 0 HA CYS A 45 2.698 -4.701 -0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.130 -3.493 1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.853 -3.713 1.831 1.00 0.00 H new ATOM 158 N ALA A 46 1.725 -6.588 1.858 1.00 0.00 N ATOM 159 CA ALA A 46 2.067 -7.733 2.709 1.00 0.00 C ATOM 160 C ALA A 46 2.865 -8.849 2.000 1.00 0.00 C ATOM 161 O ALA A 46 3.624 -9.575 2.637 1.00 0.00 O ATOM 162 CB ALA A 46 0.772 -8.292 3.303 1.00 0.00 C ATOM 0 H ALA A 46 0.779 -6.243 2.022 1.00 0.00 H new ATOM 0 HA ALA A 46 2.738 -7.366 3.486 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.003 -9.146 3.940 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.280 -7.520 3.895 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.110 -8.609 2.498 1.00 0.00 H new ATOM 168 N LYS A 47 2.677 -8.983 0.686 1.00 0.00 N ATOM 169 CA LYS A 47 3.432 -9.847 -0.209 1.00 0.00 C ATOM 170 C LYS A 47 4.927 -9.474 -0.311 1.00 0.00 C ATOM 171 O LYS A 47 5.768 -10.347 -0.120 1.00 0.00 O ATOM 172 CB LYS A 47 2.753 -9.809 -1.582 1.00 0.00 C ATOM 173 CG LYS A 47 1.290 -10.240 -1.445 1.00 0.00 C ATOM 174 CD LYS A 47 0.619 -10.337 -2.820 1.00 0.00 C ATOM 175 CE LYS A 47 -0.872 -10.669 -2.681 1.00 0.00 C ATOM 176 NZ LYS A 47 -1.642 -9.518 -2.169 1.00 0.00 N ATOM 0 H LYS A 47 1.952 -8.460 0.195 1.00 0.00 H new ATOM 0 HA LYS A 47 3.425 -10.858 0.199 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.809 -8.803 -1.998 1.00 0.00 H new ATOM 0 HB3 LYS A 47 3.274 -10.470 -2.275 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.236 -11.205 -0.940 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.752 -9.525 -0.823 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.737 -9.394 -3.354 1.00 0.00 H new ATOM 0 HD3 LYS A 47 1.112 -11.105 -3.416 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.270 -10.971 -3.650 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.995 -11.517 -2.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.616 -9.817 -1.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.196 -9.160 -1.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.658 -8.764 -2.886 1.00 0.00 H new ATOM 186 N ASP A 48 5.218 -8.199 -0.621 1.00 0.00 N ATOM 187 CA ASP A 48 6.536 -7.545 -0.697 1.00 0.00 C ATOM 188 C ASP A 48 6.413 -6.100 -1.212 1.00 0.00 C ATOM 189 O ASP A 48 6.879 -5.716 -2.284 1.00 0.00 O ATOM 190 CB ASP A 48 7.575 -8.360 -1.464 1.00 0.00 C ATOM 191 CG ASP A 48 8.936 -7.672 -1.537 1.00 0.00 C ATOM 192 OD1 ASP A 48 9.221 -6.860 -0.628 1.00 0.00 O ATOM 193 OD2 ASP A 48 9.678 -7.986 -2.491 1.00 0.00 O ATOM 0 H ASP A 48 4.471 -7.542 -0.845 1.00 0.00 H new ATOM 0 HA ASP A 48 6.918 -7.495 0.323 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.691 -9.333 -0.986 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.211 -8.543 -2.475 1.00 0.00 H new ATOM 197 N CYS A 49 5.723 -5.317 -0.393 1.00 0.00 N ATOM 198 CA CYS A 49 5.541 -3.865 -0.443 1.00 0.00 C ATOM 199 C CYS A 49 5.499 -3.263 -1.879 1.00 0.00 C ATOM 200 O CYS A 49 6.242 -2.336 -2.185 1.00 0.00 O ATOM 201 CB CYS A 49 6.533 -3.222 0.566 1.00 0.00 C ATOM 202 SG CYS A 49 6.341 -1.424 0.628 1.00 0.00 S ATOM 0 H CYS A 49 5.227 -5.719 0.402 1.00 0.00 H new ATOM 0 HA CYS A 49 4.535 -3.603 -0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.367 -3.641 1.558 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.555 -3.470 0.282 1.00 0.00 H new ATOM 206 N VAL A 50 4.570 -3.715 -2.743 1.00 0.00 N ATOM 207 CA VAL A 50 4.237 -3.193 -4.102 1.00 0.00 C ATOM 208 C VAL A 50 4.939 -1.897 -4.566 1.00 0.00 C ATOM 209 O VAL A 50 5.474 -1.826 -5.670 1.00 0.00 O ATOM 210 CB VAL A 50 2.734 -2.857 -4.245 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.674 -3.910 -4.555 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.239 -2.115 -3.018 1.00 0.00 C ATOM 0 H VAL A 50 3.984 -4.514 -2.501 1.00 0.00 H new ATOM 0 HA VAL A 50 4.584 -4.027 -4.712 1.00 0.00 H new ATOM 0 HB VAL A 50 2.800 -2.298 -5.178 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.694 -3.436 -4.607 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.899 -4.383 -5.511 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.670 -4.665 -3.769 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.180 -1.886 -3.134 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.381 -2.737 -2.135 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.800 -1.188 -2.902 1.00 0.00 H new ATOM 222 N CYS A 51 4.803 -0.835 -3.763 1.00 0.00 N ATOM 223 CA CYS A 51 5.194 0.542 -4.013 1.00 0.00 C ATOM 224 C CYS A 51 6.712 0.654 -4.207 1.00 0.00 C ATOM 225 O CYS A 51 7.184 1.644 -4.762 1.00 0.00 O ATOM 226 CB CYS A 51 4.740 1.403 -2.815 1.00 0.00 C ATOM 227 SG CYS A 51 3.066 1.023 -2.143 1.00 0.00 S ATOM 0 H CYS A 51 4.378 -0.935 -2.841 1.00 0.00 H new ATOM 0 HA CYS A 51 4.719 0.895 -4.929 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.468 1.287 -2.012 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.761 2.450 -3.116 1.00 0.00 H new ATOM 231 N LYS A 52 7.446 -0.360 -3.730 1.00 0.00 N ATOM 232 CA LYS A 52 8.883 -0.558 -3.572 1.00 0.00 C ATOM 233 C LYS A 52 9.916 0.216 -4.357 1.00 0.00 C ATOM 234 O LYS A 52 11.078 0.151 -3.956 1.00 0.00 O ATOM 235 CB LYS A 52 9.213 -2.046 -3.711 1.00 0.00 C ATOM 236 CG LYS A 52 9.206 -2.733 -2.343 1.00 0.00 C ATOM 237 CD LYS A 52 10.504 -3.482 -2.009 1.00 0.00 C ATOM 238 CE LYS A 52 11.561 -2.575 -1.358 1.00 0.00 C ATOM 239 NZ LYS A 52 12.175 -1.621 -2.306 1.00 0.00 N ATOM 0 H LYS A 52 6.958 -1.190 -3.394 1.00 0.00 H new ATOM 0 HA LYS A 52 9.000 -0.112 -2.584 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.486 -2.525 -4.367 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.191 -2.164 -4.178 1.00 0.00 H new ATOM 0 HG2 LYS A 52 9.024 -1.983 -1.573 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.374 -3.436 -2.306 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.278 -4.310 -1.337 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.914 -3.914 -2.922 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.100 -2.019 -0.541 1.00 0.00 H new ATOM 0 HE3 LYS A 52 12.343 -3.196 -0.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.815 -0.983 -1.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 12.713 -2.145 -3.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.429 -1.063 -2.769 1.00 0.00 H new ATOM 249 N GLY A 53 9.562 0.867 -5.449 1.00 0.00 N ATOM 250 CA GLY A 53 10.478 1.756 -6.122 1.00 0.00 C ATOM 251 C GLY A 53 10.280 3.226 -5.732 1.00 0.00 C ATOM 252 O GLY A 53 11.241 3.994 -5.717 1.00 0.00 O ATOM 0 H GLY A 53 8.643 0.794 -5.886 1.00 0.00 H new ATOM 0 HA2 GLY A 53 11.501 1.459 -5.890 1.00 0.00 H new ATOM 0 HA3 GLY A 53 10.352 1.651 -7.200 1.00 0.00 H new ATOM 256 N GLY A 54 9.064 3.635 -5.351 1.00 0.00 N ATOM 257 CA GLY A 54 8.805 4.998 -4.882 1.00 0.00 C ATOM 258 C GLY A 54 9.234 5.199 -3.422 1.00 0.00 C ATOM 259 O GLY A 54 8.451 5.692 -2.616 1.00 0.00 O ATOM 0 H GLY A 54 8.239 3.035 -5.359 1.00 0.00 H new ATOM 0 HA2 GLY A 54 9.338 5.706 -5.516 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.742 5.219 -4.980 1.00 0.00 H new ATOM 263 N GLU A 55 10.479 4.834 -3.091 1.00 0.00 N ATOM 264 CA GLU A 55 10.984 4.726 -1.719 1.00 0.00 C ATOM 265 C GLU A 55 11.137 6.090 -1.038 1.00 0.00 C ATOM 266 O GLU A 55 10.276 6.501 -0.264 1.00 0.00 O ATOM 267 CB GLU A 55 12.302 3.940 -1.711 1.00 0.00 C ATOM 268 CG GLU A 55 12.116 2.498 -2.208 1.00 0.00 C ATOM 269 CD GLU A 55 13.382 1.662 -2.080 1.00 0.00 C ATOM 270 OE1 GLU A 55 14.426 2.117 -2.591 1.00 0.00 O ATOM 271 OE2 GLU A 55 13.278 0.560 -1.494 1.00 0.00 O ATOM 0 H GLU A 55 11.182 4.599 -3.792 1.00 0.00 H new ATOM 0 HA GLU A 55 10.244 4.182 -1.133 1.00 0.00 H new ATOM 0 HB2 GLU A 55 13.031 4.449 -2.341 1.00 0.00 H new ATOM 0 HB3 GLU A 55 12.709 3.925 -0.700 1.00 0.00 H new ATOM 0 HG2 GLU A 55 11.314 2.024 -1.642 1.00 0.00 H new ATOM 0 HG3 GLU A 55 11.802 2.516 -3.252 1.00 0.00 H new ATOM 276 N ALA A 56 12.201 6.834 -1.351 1.00 0.00 N ATOM 277 CA ALA A 56 12.342 8.232 -0.936 1.00 0.00 C ATOM 278 C ALA A 56 11.456 9.128 -1.818 1.00 0.00 C ATOM 279 O ALA A 56 11.929 10.087 -2.426 1.00 0.00 O ATOM 280 CB ALA A 56 13.824 8.617 -1.015 1.00 0.00 C ATOM 0 H ALA A 56 12.988 6.485 -1.898 1.00 0.00 H new ATOM 0 HA ALA A 56 12.009 8.369 0.093 1.00 0.00 H new ATOM 0 HB1 ALA A 56 13.947 9.656 -0.709 1.00 0.00 H new ATOM 0 HB2 ALA A 56 14.403 7.973 -0.353 1.00 0.00 H new ATOM 0 HB3 ALA A 56 14.177 8.496 -2.039 1.00 0.00 H new ATOM 286 N ALA A 57 10.178 8.757 -1.932 1.00 0.00 N ATOM 287 CA ALA A 57 9.218 9.298 -2.872 1.00 0.00 C ATOM 288 C ALA A 57 7.801 8.859 -2.444 1.00 0.00 C ATOM 289 O ALA A 57 7.468 8.873 -1.259 1.00 0.00 O ATOM 290 CB ALA A 57 9.638 8.813 -4.272 1.00 0.00 C ATOM 0 H ALA A 57 9.774 8.034 -1.337 1.00 0.00 H new ATOM 0 HA ALA A 57 9.198 10.388 -2.891 1.00 0.00 H new ATOM 0 HB1 ALA A 57 8.940 9.198 -5.015 1.00 0.00 H new ATOM 0 HB2 ALA A 57 10.642 9.174 -4.496 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.630 7.723 -4.297 1.00 0.00 H new ATOM 296 N GLU A 58 6.969 8.438 -3.397 1.00 0.00 N ATOM 297 CA GLU A 58 5.536 8.204 -3.222 1.00 0.00 C ATOM 298 C GLU A 58 5.102 7.369 -2.016 1.00 0.00 C ATOM 299 O GLU A 58 4.024 7.596 -1.465 1.00 0.00 O ATOM 300 CB GLU A 58 4.895 7.686 -4.524 1.00 0.00 C ATOM 301 CG GLU A 58 5.460 8.285 -5.824 1.00 0.00 C ATOM 302 CD GLU A 58 5.622 9.797 -5.784 1.00 0.00 C ATOM 303 OE1 GLU A 58 4.615 10.492 -6.036 1.00 0.00 O ATOM 304 OE2 GLU A 58 6.765 10.212 -5.495 1.00 0.00 O ATOM 0 H GLU A 58 7.287 8.244 -4.347 1.00 0.00 H new ATOM 0 HA GLU A 58 5.152 9.195 -2.980 1.00 0.00 H new ATOM 0 HB2 GLU A 58 5.014 6.603 -4.561 1.00 0.00 H new ATOM 0 HB3 GLU A 58 3.824 7.888 -4.487 1.00 0.00 H new ATOM 0 HG2 GLU A 58 6.429 7.831 -6.031 1.00 0.00 H new ATOM 0 HG3 GLU A 58 4.801 8.021 -6.651 1.00 0.00 H new ATOM 309 N ALA A 59 5.958 6.454 -1.570 1.00 0.00 N ATOM 310 CA ALA A 59 5.810 5.713 -0.316 1.00 0.00 C ATOM 311 C ALA A 59 5.314 6.604 0.836 1.00 0.00 C ATOM 312 O ALA A 59 4.481 6.169 1.636 1.00 0.00 O ATOM 313 CB ALA A 59 7.134 5.048 0.061 1.00 0.00 C ATOM 0 H ALA A 59 6.800 6.198 -2.085 1.00 0.00 H new ATOM 0 HA ALA A 59 5.051 4.948 -0.479 1.00 0.00 H new ATOM 0 HB1 ALA A 59 7.013 4.500 0.995 1.00 0.00 H new ATOM 0 HB2 ALA A 59 7.433 4.358 -0.729 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.902 5.811 0.186 1.00 0.00 H new ATOM 319 N GLU A 60 5.823 7.845 0.884 1.00 0.00 N ATOM 320 CA GLU A 60 5.585 8.853 1.907 1.00 0.00 C ATOM 321 C GLU A 60 4.298 9.672 1.712 1.00 0.00 C ATOM 322 O GLU A 60 3.720 10.174 2.679 1.00 0.00 O ATOM 323 CB GLU A 60 6.807 9.780 1.967 1.00 0.00 C ATOM 324 CG GLU A 60 8.097 9.026 2.343 1.00 0.00 C ATOM 325 CD GLU A 60 9.272 9.964 2.601 1.00 0.00 C ATOM 326 OE1 GLU A 60 9.469 10.880 1.774 1.00 0.00 O ATOM 327 OE2 GLU A 60 9.952 9.747 3.628 1.00 0.00 O ATOM 0 H GLU A 60 6.452 8.185 0.157 1.00 0.00 H new ATOM 0 HA GLU A 60 5.439 8.324 2.849 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.941 10.264 0.999 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.625 10.570 2.696 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.915 8.424 3.234 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.357 8.336 1.540 1.00 0.00 H new ATOM 332 N ALA A 61 3.823 9.771 0.472 1.00 0.00 N ATOM 333 CA ALA A 61 2.787 10.694 0.016 1.00 0.00 C ATOM 334 C ALA A 61 1.351 10.312 0.370 1.00 0.00 C ATOM 335 O ALA A 61 0.447 10.488 -0.445 1.00 0.00 O ATOM 336 CB ALA A 61 2.930 10.863 -1.500 1.00 0.00 C ATOM 0 H ALA A 61 4.170 9.177 -0.282 1.00 0.00 H new ATOM 0 HA ALA A 61 2.953 11.627 0.555 1.00 0.00 H new ATOM 0 HB1 ALA A 61 2.165 11.549 -1.863 1.00 0.00 H new ATOM 0 HB2 ALA A 61 3.917 11.265 -1.730 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.810 9.895 -1.987 1.00 0.00 H new ATOM 342 N GLU A 62 1.125 9.855 1.603 1.00 0.00 N ATOM 343 CA GLU A 62 -0.176 9.695 2.249 1.00 0.00 C ATOM 344 C GLU A 62 -1.174 8.724 1.584 1.00 0.00 C ATOM 345 O GLU A 62 -2.156 8.333 2.212 1.00 0.00 O ATOM 346 CB GLU A 62 -0.822 11.081 2.452 1.00 0.00 C ATOM 347 CG GLU A 62 0.045 12.332 2.298 1.00 0.00 C ATOM 348 CD GLU A 62 -0.795 13.597 2.308 1.00 0.00 C ATOM 349 OE1 GLU A 62 -1.558 13.747 1.324 1.00 0.00 O ATOM 350 OE2 GLU A 62 -0.691 14.369 3.281 1.00 0.00 O ATOM 0 H GLU A 62 1.892 9.570 2.212 1.00 0.00 H new ATOM 0 HA GLU A 62 0.049 9.210 3.199 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.649 11.165 1.747 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.253 11.100 3.453 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.774 12.372 3.107 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.606 12.274 1.365 1.00 0.00 H new ATOM 355 N LYS A 63 -0.966 8.362 0.313 1.00 0.00 N ATOM 356 CA LYS A 63 -1.916 7.658 -0.537 1.00 0.00 C ATOM 357 C LYS A 63 -1.208 7.283 -1.848 1.00 0.00 C ATOM 358 O LYS A 63 -0.430 8.086 -2.359 1.00 0.00 O ATOM 359 CB LYS A 63 -3.105 8.600 -0.805 1.00 0.00 C ATOM 360 CG LYS A 63 -2.646 10.037 -1.136 1.00 0.00 C ATOM 361 CD LYS A 63 -3.853 10.922 -1.462 1.00 0.00 C ATOM 362 CE LYS A 63 -3.454 12.393 -1.664 1.00 0.00 C ATOM 363 NZ LYS A 63 -3.260 13.118 -0.386 1.00 0.00 N ATOM 0 H LYS A 63 -0.089 8.564 -0.167 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.281 6.747 -0.062 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.697 8.209 -1.633 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.755 8.620 0.070 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.099 10.454 -0.291 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.960 10.020 -1.983 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -4.340 10.552 -2.364 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.582 10.852 -0.655 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -2.533 12.438 -2.245 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.224 12.896 -2.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.544 14.112 -0.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.842 12.677 0.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.258 13.075 -0.111 1.00 0.00 H new ATOM 373 N CYS A 64 -1.417 6.071 -2.380 1.00 0.00 N ATOM 374 CA CYS A 64 -0.809 5.644 -3.641 1.00 0.00 C ATOM 375 C CYS A 64 -1.907 5.083 -4.554 1.00 0.00 C ATOM 376 O CYS A 64 -2.982 4.728 -4.071 1.00 0.00 O ATOM 377 CB CYS A 64 0.313 4.635 -3.326 1.00 0.00 C ATOM 378 SG CYS A 64 -0.405 2.979 -3.278 1.00 0.00 S ATOM 0 H CYS A 64 -2.011 5.363 -1.948 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.350 6.474 -4.178 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.094 4.688 -4.084 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.780 4.874 -2.370 1.00 0.00 H new ATOM 382 N SER A 65 -1.635 4.932 -5.850 1.00 0.00 N ATOM 383 CA SER A 65 -2.609 4.431 -6.816 1.00 0.00 C ATOM 384 C SER A 65 -2.053 3.182 -7.485 1.00 0.00 C ATOM 385 O SER A 65 -1.977 3.105 -8.709 1.00 0.00 O ATOM 386 CB SER A 65 -2.952 5.528 -7.834 1.00 0.00 C ATOM 387 OG SER A 65 -3.493 6.654 -7.166 1.00 0.00 O ATOM 0 H SER A 65 -0.728 5.155 -6.260 1.00 0.00 H new ATOM 0 HA SER A 65 -3.536 4.160 -6.311 1.00 0.00 H new ATOM 0 HB2 SER A 65 -2.057 5.817 -8.386 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.668 5.148 -8.563 1.00 0.00 H new ATOM 0 HG SER A 65 -3.708 7.351 -7.821 1.00 0.00 H new ATOM 392 N CYS A 66 -1.650 2.215 -6.652 1.00 0.00 N ATOM 393 CA CYS A 66 -1.145 0.919 -7.091 1.00 0.00 C ATOM 394 C CYS A 66 -1.842 -0.219 -6.326 1.00 0.00 C ATOM 395 O CYS A 66 -2.466 -1.096 -6.907 1.00 0.00 O ATOM 396 CB CYS A 66 0.398 0.958 -7.166 1.00 0.00 C ATOM 397 SG CYS A 66 1.370 0.268 -5.793 1.00 0.00 S ATOM 0 H CYS A 66 -1.668 2.318 -5.637 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.418 0.680 -8.119 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.696 0.434 -8.074 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.694 2.000 -7.287 1.00 0.00 H new ATOM 401 N CYS A 67 -1.845 -0.104 -4.998 1.00 0.00 N ATOM 402 CA CYS A 67 -2.634 -0.882 -4.044 1.00 0.00 C ATOM 403 C CYS A 67 -4.141 -0.737 -4.258 1.00 0.00 C ATOM 404 O CYS A 67 -4.896 -1.684 -4.049 1.00 0.00 O ATOM 405 CB CYS A 67 -2.232 -0.421 -2.642 1.00 0.00 C ATOM 406 SG CYS A 67 -0.534 -0.941 -2.425 1.00 0.00 S ATOM 0 H CYS A 67 -1.255 0.583 -4.528 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.425 -1.942 -4.186 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -2.325 0.661 -2.545 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.877 -0.866 -1.884 1.00 0.00 H new ATOM 410 N GLN A 68 -4.601 0.458 -4.629 1.00 0.00 N ATOM 411 CA GLN A 68 -6.021 0.694 -4.836 1.00 0.00 C ATOM 412 C GLN A 68 -6.553 -0.192 -5.975 1.00 0.00 C ATOM 413 O GLN A 68 -7.356 0.241 -6.802 1.00 0.00 O ATOM 414 CB GLN A 68 -6.294 2.192 -5.054 1.00 0.00 C ATOM 415 CG GLN A 68 -5.966 3.023 -3.802 1.00 0.00 C ATOM 416 CD GLN A 68 -6.502 4.449 -3.912 1.00 0.00 C ATOM 417 OE1 GLN A 68 -7.706 4.670 -3.881 1.00 0.00 O ATOM 418 NE2 GLN A 68 -5.636 5.442 -4.031 1.00 0.00 N ATOM 0 H GLN A 68 -4.009 1.273 -4.791 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.570 0.408 -3.939 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -5.699 2.551 -5.894 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.341 2.335 -5.321 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -6.394 2.541 -2.923 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -4.886 3.051 -3.657 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.635 5.246 -4.056 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -5.969 6.404 -4.098 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 4.097 -0.882 1.575 1.00 0.00 CD HETATM 427 CD CD A 70 2.384 2.180 -0.034 1.00 0.00 CD HETATM 428 CD CD A 71 0.179 -0.903 -0.038 1.00 0.00 CD HETATM 429 CD CD A 72 0.904 0.855 -3.405 1.00 0.00 CD